Crystallography and Spectral Analysis in structuring of 7,8-dihydroxy-4-Phenyl Coumarin Monohydrate

Abstract

Vibrational assignments of 7,8-dihydroxy4-phenyl coumarin monohydrate have been made both in crystalline and gas phase. Infrared absorption and Raman spectra of 7,8-dihydroxy4-phenyl coumarin monohydrate have been interpreted and compared by electronic structure calculations at B3LYP using 6-311++G(d,p) basis set. Down-shifting of frequencies of O-H vibrations due to intra-molecular O-H…O hydrogen bonding as well as inter-molecular interactions with solvent molecule were resolved by NCA analysis. Sharpness of endothermic peak in TG/DTA shows the good degree of crystallinity and purity of the sample.